Spektraris NMR
1''',2''',3''',4'''-Tetrahydro-3,5,7,3",5",7"-hexahydroxy-4'''-keto-3'-1''',4'-O-2'''-biflavanone
Common Name: 1''',2''',3''',4'''-Tetrahydro-3,5,7,3",5",7"-hexahydroxy-4'''-keto-3'-1''',4'-O-2'''-biflavanone
Synonyms: 3(4H)-Dibenzofuranone, 8,9b-bis(3,4-dihydro-3,5,7-trihydroxy-4-oxo-2H-1-benzopyran-2-yl)-4a,9b-dihydro-
CAS Registry Number: 144224-03-3
InChI:
InChIKey:
Formula: C30H22O12
Molecular Weight: 574.49
Exact Mass: 574.1111
NMR Solvent: not indicated
MHz: 400 (1H), 100 (13C)
Calibration: acetone-d6
NMR references: Sievers, H., Burkhardt, G., Becker, H., Zinsmeister, H. (1992). Hypnogenols and Other Dihydroflavonols from the Moss Hypnum cupressiforme. Phytochemistry 31, 3233-3237.
Species: Hypnum cupressiforme - Sievers, H., Burkhardt, G., Becker, H., Zinsmeister, H. (1992). Hypnogenols and Other Dihydroflavonols from the Moss Hypnum cupressiforme. Phytochemistry 31, 3233-3237.
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.2 | d | 11.8 |
| 3 | 4.75 | d | 11.8 |
| 5-OH | 11.67 | s | |
| 6 | 5.96 | d | 2.1 |
| 8 | 6.02 | d | 2.1 |
| 2' | 8.09 | d | 1.9 |
| 5' | 6.88 | d | 8.3 |
| 6' | 7.49 | dd | 8.3, 1.9 |
| 2" | 4.82 | d | 11.8 |
| 3" ax | 4.7 | d | 11.8 |
| 5"-OH | 11.41 | s | |
| 6" | 6.02 | d | 2 |
| 8" | 6.25 | d | 2 |
| 2''' | 5.46 | ddd | 4.6, 3, 1.7 |
| 3'''a | 2.86 | dd | 17.4, 3 |
| 3'''b | 3.48 | dd | 17.4, 3 |
| 5''' | 6.15 | d | 10.4 |
| 6''' | 7.13 | dd | 10.4, 1.7 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 2 (may be interchanged with 2", 2''') | 84.4 |
| 3 (may be interchanged with 3") | 73.1 |
| 4 | 198.1 |
| 5 (may be interchanged with 5") | 165 |
| 6 | 97.2 |
| 7 (may be interchanged with 7") | 167.9 |
| 8 (may be interchanged with 8") | 96.2 |
| 9 (may be interchanged with 9") | 164.2 |
| 10 (may be interchanged with 10") | 101.6 |
| 1' | 130.7 |
| 2' | 129.7 |
| 3' | 131.2 |
| 4' | 160.1 |
| 5' | 110.6 |
| 6' | 131 |
| 2" (may be interchanged with 2, 2''') | 84.7 |
| 3" (may be interchanged with 3) | 71.3 |
| 4" (may be interchanged with 4''') | 196.9 |
| 5" (may be interchanged with 5) | 164.8 |
| 6" | 97.7 |
| 7" (may be interchanged with 7) | 168.1 |
| 8" (may be interchanged with 8) | 96.4 |
| 9" (may be interchanged with 9) | 163.6 |
| 10" (may be interchanged with 10) | 101.2 |
| 1''' | 52.8 |
| 2''' (may be interchanged with 2, 2") | 84 |
| 3''' | 40.4 |
| 4''' (may be interchanged with 4") | 195.9 |
| 5''' | 127.6 |
| 6''' | 144.4 |
